Improved sort

src/Davidson/davidson_parallel.irp.f

@@ -323,7 +323,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
 
   integer :: istep, imin, imax, ishift, ipos
   integer, external :: add_task_to_taskserver
-  integer, parameter :: tasksize=10000
+  integer, parameter :: tasksize=20000
   character*(100000) :: task
   istep=1
   ishift=0
@@ -331,7 +331,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
 
 
   ipos=1
-  do imin=1,N_det,10000
+  do imin=1,N_det,tasksize
     imax = min(N_det,imin-1+tasksize)
     do ishift=0,istep-1
       write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|'
@@ -352,12 +352,6 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
     ipos=1
   endif
     
-  integer, external :: zmq_set_running
-  if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
-    print *,  irp_here, ': Failed in zmq_set_running'
-  endif
-
-
   allocate(u_t(N_st,N_det))
   do k=1,N_st
     call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
@@ -396,6 +390,10 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
 
   deallocate(u_t)
 
+  integer, external :: zmq_set_running
+  if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
+    print *,  irp_here, ': Failed in zmq_set_running'
+  endif
 
   v_0 = 0.d0
   s_0 = 0.d0

src/Determinants/determinants.irp.f

@@ -336,8 +336,10 @@ end subroutine
    ! function.
    END_DOC
    
+print *,  '==>  ', irp_here
    call sort_dets_by_det_search_key(N_det, psi_det, psi_coef,        &
        psi_det_sorted_bit, psi_coef_sorted_bit, N_states)
+print *,  ' <== ', irp_here
 END_PROVIDER
  
 subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, det_out, coef_out, N_st)

src/Determinants/spindeterminants.irp.f

@@ -36,6 +36,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
      psi_det_alpha(k,i) = psi_det(k,1,i)
    enddo
  enddo
+
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
@@ -71,12 +72,19 @@ BEGIN_TEMPLATE
 
  allocate ( iorder(N_det), bit_tmp(N_det), duplicate(N_det) )
  
+ !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
  do i=1,N_det
    iorder(i) = i
    bit_tmp(i) = spin_det_search_key(psi_det_$alpha(1,i),N_int)
  enddo
+ !$OMP END PARALLEL DO
 
+
+double precision :: w0,w1
+call wall_time(w0)
  call i8sort(bit_tmp,iorder,N_det)
+call wall_time(w1)
+print *,  '==>  ', irp_here, w1-w0
 
  N_det_$alpha_unique = 0
  last_key = 0_8
@@ -126,6 +134,7 @@ BEGIN_TEMPLATE
  N_det_$alpha_unique = j
 
  deallocate (iorder, bit_tmp, duplicate)
+
 END_PROVIDER
 
 SUBST [ alpha ]
@@ -430,11 +439,19 @@ BEGIN_PROVIDER  [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
   enddo
   !$OMP END PARALLEL DO
   call i8sort(to_sort, psi_bilinear_matrix_order, N_det)
+  !$OMP PARALLEL 
+  !$OMP SINGLE
   call iset_order(psi_bilinear_matrix_rows,psi_bilinear_matrix_order,N_det)
+  !$OMP END SINGLE
+  !$OMP SINGLE
   call iset_order(psi_bilinear_matrix_columns,psi_bilinear_matrix_order,N_det)
+  !$OMP END SINGLE
+  !$OMP DO
   do l=1,N_states
     call dset_order(psi_bilinear_matrix_values(1,l),psi_bilinear_matrix_order,N_det)
   enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
   deallocate(to_sort)
   ASSERT (minval(psi_bilinear_matrix_rows) == 1)
   ASSERT (minval(psi_bilinear_matrix_columns) == 1)
@@ -442,6 +459,7 @@ BEGIN_PROVIDER  [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
   ASSERT (maxval(psi_bilinear_matrix_rows) == N_det_alpha_unique)
   ASSERT (maxval(psi_bilinear_matrix_columns) == N_det_beta_unique)
   ASSERT (maxval(psi_bilinear_matrix_order) == N_det)
+
 END_PROVIDER
 
 
@@ -477,6 +495,7 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1)
 
   l = psi_bilinear_matrix_columns(1)
   psi_bilinear_matrix_columns_loc(l) = 1
+  !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k,l)
   do k=2,N_det
     if (psi_bilinear_matrix_columns(k) == psi_bilinear_matrix_columns(k-1)) then
       cycle
@@ -488,9 +507,11 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1)
      stop '(psi_bilinear_matrix_columns(k) < 1)'
     endif
   enddo
+  !$OMP END PARALLEL DO
   psi_bilinear_matrix_columns_loc(N_det_beta_unique+1) = N_det+1
   ASSERT (minval(psi_bilinear_matrix_columns_loc) == 1)
   ASSERT (maxval(psi_bilinear_matrix_columns_loc) == N_det+1)
+
 END_PROVIDER
 
 BEGIN_PROVIDER  [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_states) ]
@@ -508,7 +529,6 @@ BEGIN_PROVIDER  [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_
   END_DOC
   integer                        :: i,j,k,l
 
-
   PROVIDE psi_coef_sorted_bit
 
   integer*8, allocatable :: to_sort(:)
@@ -542,9 +562,11 @@ BEGIN_PROVIDER  [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_
   call i8radix_sort(to_sort, psi_bilinear_matrix_transp_order, N_det,-1)
   call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det)
   call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det)
+  !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(l)
   do l=1,N_states
     call dset_order(psi_bilinear_matrix_transp_values(1,l),psi_bilinear_matrix_transp_order,N_det)
   enddo
+  !$OMP END PARALLEL DO
   deallocate(to_sort)
   ASSERT (minval(psi_bilinear_matrix_transp_columns) == 1)
   ASSERT (minval(psi_bilinear_matrix_transp_rows) == 1)
@@ -552,6 +574,7 @@ BEGIN_PROVIDER  [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_
   ASSERT (maxval(psi_bilinear_matrix_transp_columns) == N_det_beta_unique)
   ASSERT (maxval(psi_bilinear_matrix_transp_rows) == N_det_alpha_unique)
   ASSERT (maxval(psi_bilinear_matrix_transp_order) == N_det)
+
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows_loc, (N_det_alpha_unique+1) ]
@@ -564,6 +587,7 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows_loc, (N_det_alpha_uniq
 
   l = psi_bilinear_matrix_transp_rows(1)
   psi_bilinear_matrix_transp_rows_loc(l) = 1
+  !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k,l)
   do k=2,N_det
     if (psi_bilinear_matrix_transp_rows(k) == psi_bilinear_matrix_transp_rows(k-1)) then
       cycle
@@ -572,9 +596,11 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows_loc, (N_det_alpha_uniq
       psi_bilinear_matrix_transp_rows_loc(l) = k
     endif
   enddo
+  !$OMP END PARALLEL DO
   psi_bilinear_matrix_transp_rows_loc(N_det_alpha_unique+1) = N_det+1
   ASSERT (minval(psi_bilinear_matrix_transp_rows_loc) == 1)
   ASSERT (maxval(psi_bilinear_matrix_transp_rows_loc) == N_det+1)
+
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_transp_reverse , (N_det) ]
@@ -584,7 +610,6 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_transp_reverse , (N_det) ]
 ! Order which allows to go from psi_bilinear_matrix_order_transp to psi_bilinear_matrix
   END_DOC
   integer                        :: k
-
   psi_bilinear_matrix_order_transp_reverse = -1
   !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k)
   do k=1,N_det

src/Utils/sort.irp.f

@@ -37,7 +37,11 @@ BEGIN_TEMPLATE
   integer,intent(in)             :: isize
   $type,intent(inout)            :: x(isize)
   integer,intent(inout)          :: iorder(isize)
+  !$OMP PARALLEL
+  !$OMP SINGLE
   call rec_$X_quicksort(x,iorder,isize,1,isize)
+  !$OMP END SINGLE
+  !$OMP END PARALLEL
  end
 
  recursive subroutine rec_$X_quicksort(x, iorder, isize, first, last)
@@ -70,11 +74,16 @@ BEGIN_TEMPLATE
     j=j-1
   enddo
   if (first < i-1) then
+    !$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(isize,first,i) if (i-first > 100000)
     call rec_$X_quicksort(x, iorder, isize, first, i-1)
+    !$OMP END TASK
   endif
   if (j+1 < last) then
+    !$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(isize,last,j) if (last-j > 100000)
     call rec_$X_quicksort(x, iorder, isize, j+1, last)
+    !$OMP END TASK
   endif
+  !$OMP TASKWAIT
  end
 
  subroutine heap_$Xsort(x,iorder,isize)
@@ -281,7 +290,8 @@ BEGIN_TEMPLATE
   $type,intent(inout)            :: x(isize)
   integer,intent(inout)          :: iorder(isize)
   integer                        :: n
-  call $Xradix_sort(x,iorder,isize,-1)
+!  call $Xradix_sort(x,iorder,isize,-1)
+  call quick_$Xsort(x,iorder,isize)
  end subroutine $Xsort
 
 SUBST [ X, type ]